2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione

C32H35ClN8O9S4 — CID 157291760

IUPAC2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC.COC(=O)c1ccsc1N.COC(=O)c1ccsc1NC(N)=O.O=Cc1cc2c(N3CCOCC3)nc(Cl)nc2s1.O=c1[nH]c(=O)c2ccsc2[nH]1
InChIInChI=1S/C11H10ClN3O2S.C7H8N2O3S.C6H4N2O2S.C6H7NO2S.C2H6/c12-11-13-9(15-1-3-17-4-2-15)8-5-7(6-16)18-10(8)14-11;1-12-6(10)4-2-3-13-5(4)9-7(8)11;9-4-3-1-2-11-5(3)8-6(10)7-4;1-9-6(8)4-2-3-10-5(4)7;1-2/h5-6H,1-4H2;2-3H,1H3,(H3,8,9,11);1-2H,(H2,7,8,9,10);2-3H,7H2,1H3;1-2H3
InChIKeyBAWTXAGHHWIFCF-UHFFFAOYSA-N
MW839.40 g/mol
LogP5.44
Rot. Bonds5

About 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione

2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 157291760) has the molecular formula C32H35ClN8O9S4 and a molecular weight of 839.40 g/mol. Its IUPAC name is 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID157291760
Molecular FormulaC32H35ClN8O9S4
Molecular Weight839.40 g/mol
Exact Mass838.11
IUPAC Name2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC.COC(=O)c1ccsc1N.COC(=O)c1ccsc1NC(N)=O.O=Cc1cc2c(N3CCOCC3)nc(Cl)nc2s1.O=c1[nH]c(=O)c2ccsc2[nH]1
InChIInChI=1S/C11H10ClN3O2S.C7H8N2O3S.C6H4N2O2S.C6H7NO2S.C2H6/c12-11-13-9(15-1-3-17-4-2-15)8-5-7(6-16)18-10(8)14-11;1-12-6(10)4-2-3-13-5(4)9-7(8)11;9-4-3-1-2-11-5(3)8-6(10)7-4;1-9-6(8)4-2-3-10-5(4)7;1-2/h5-6H,1-4H2;2-3H,1H3,(H3,8,9,11);1-2H,(H2,7,8,9,10);2-3H,7H2,1H3;1-2H3
InChIKeyBAWTXAGHHWIFCF-UHFFFAOYSA-N
XLogP5.44
TPSA254.78 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.40
LogP ≤ 55.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;[4-[(2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]methanesulfinate;4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)morpholine
CID 158576213
4-[2-chloro-6-(2-methoxypropan-2-yl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 86624263
1-(2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)ethanamine
CID 91607698
4-(2,6-dichlorothieno[2,3-d]pyrimidin-4-yl)morpholine
CID 86624262
N-[3-(2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 87669032
carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 174997403
2-morpholin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 12620074
4-[2-chloro-6-(diethoxyphosphorylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 56833948
methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 168866713
[3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea
CID 86637646
(2S)-1-[4-[(2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 86623521
4-[2-chloro-6-(6-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 86618371

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 157291760) is 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione is CC.COC(=O)c1ccsc1N.COC(=O)c1ccsc1NC(N)=O.O=Cc1cc2c(N3CCOCC3)nc(Cl)nc2s1.O=c1[nH]c(=O)c2ccsc2[nH]1.
What is the InChIKey of 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BAWTXAGHHWIFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S.C7H8N2O3S.C6H4N2O2S.C6H7NO2S.C2H6/c12-11-13-9(15-1-3-17-4-2-15)8-5-7(6-16)18-10(8)14-11;1-12-6(10)4-2-3-13-5(4)9-7(8)11;9-4-3-1-2-11-5(3)8-6(10)7-4;1-9-6(8)4-2-3-10-5(4)7;1-2/h5-6H,1-4H2;2-3H,1H3,(H3,8,9,11);1-2H,(H2,7,8,9,10);2-3H,7H2,1H3;1-2H3.
What are the key properties of 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione?
2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 839.40 g/mol, XLogP of 5.44, 5 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carbaldehyde;ethane;methyl 2-aminothiophene-3-carboxylate;methyl 2-(carbamoylamino)thiophene-3-carboxylate;1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 157291760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).