ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate

C19H17Cl2N5O4S2 — CID 89252826

IUPACethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ncnc2c(C(=O)Nc3c(Cl)c(C)cc(OC)c3Cl)csc12
InChIInChI=1S/C19H17Cl2N5O4S2/c1-4-30-19(28)26-18(31)25-16-15-13(22-7-23-16)9(6-32-15)17(27)24-14-11(20)8(2)5-10(29-3)12(14)21/h5-7H,4H2,1-3H3,(H,24,27)(H2,22,23,25,26,28,31)
InChIKeyWMOHOYMVIUOWMJ-UHFFFAOYSA-N
MW514.42 g/mol
LogP5.01
Rot. Bonds5

About ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate

ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate (PubChem CID 89252826) has the molecular formula C19H17Cl2N5O4S2 and a molecular weight of 514.42 g/mol. Its IUPAC name is ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate
PubChem CID89252826
Molecular FormulaC19H17Cl2N5O4S2
Molecular Weight514.42 g/mol
Exact Mass513.01
IUPAC Nameethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ncnc2c(C(=O)Nc3c(Cl)c(C)cc(OC)c3Cl)csc12
InChIInChI=1S/C19H17Cl2N5O4S2/c1-4-30-19(28)26-18(31)25-16-15-13(22-7-23-16)9(6-32-15)17(27)24-14-11(20)8(2)5-10(29-3)12(14)21/h5-7H,4H2,1-3H3,(H,24,27)(H2,22,23,25,26,28,31)
InChIKeyWMOHOYMVIUOWMJ-UHFFFAOYSA-N
XLogP5.01
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252842
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252880
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252881
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89239400
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(4-imidazol-1-ylbutylamino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 87367644
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 87358285
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252804
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252891
4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 87357687
ethyl N-[(3-methoxy-2-pyridinyl)carbamothioyl]carbamate
CID 11379829
ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate
CID 154638035
N-[3-(aminomethoxy)-2,4,6-trichloro-5-methoxyphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 140601630

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate (CID 89252826) is ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ncnc2c(C(=O)Nc3c(Cl)c(C)cc(OC)c3Cl)csc12.
What is the InChIKey of ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate?
The InChIKey is WMOHOYMVIUOWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O4S2/c1-4-30-19(28)26-18(31)25-16-15-13(22-7-23-16)9(6-32-15)17(27)24-14-11(20)8(2)5-10(29-3)12(14)21/h5-7H,4H2,1-3H3,(H,24,27)(H2,22,23,25,26,28,31).
What are the key properties of ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate?
ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate has a molecular weight of 514.42 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate is sourced from PubChem (CID 89252826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).