4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid

C18H17Cl2N3O3S — CID 18378875

IUPAC4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid
SMILESCOc1ccc(CNc2nc(CCCC(=O)O)nc3sc(Cl)cc23)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3S/c1-26-13-6-5-10(7-12(13)19)9-21-17-11-8-14(20)27-18(11)23-15(22-17)3-2-4-16(24)25/h5-8H,2-4,9H2,1H3,(H,24,25)(H,21,22,23)
InChIKeySRCRTSGCDCPTJU-UHFFFAOYSA-N
MW426.33 g/mol
LogP5.03
Rot. Bonds8

About 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid

4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid (PubChem CID 18378875) has the molecular formula C18H17Cl2N3O3S and a molecular weight of 426.33 g/mol. Its IUPAC name is 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid
PubChem CID18378875
Molecular FormulaC18H17Cl2N3O3S
Molecular Weight426.33 g/mol
Exact Mass425.04
IUPAC Name4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid
SMILESCOc1ccc(CNc2nc(CCCC(=O)O)nc3sc(Cl)cc23)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3S/c1-26-13-6-5-10(7-12(13)19)9-21-17-11-8-14(20)27-18(11)23-15(22-17)3-2-4-16(24)25/h5-8H,2-4,9H2,1H3,(H,24,25)(H,21,22,23)
InChIKeySRCRTSGCDCPTJU-UHFFFAOYSA-N
XLogP5.03
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.33
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid with MolForge

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Related Compounds

7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
CID 18378891
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499051
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499009
6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine
CID 57279027
3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid
CID 139945746
5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 10157760
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289718
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal
CID 91807032
methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate
CID 23499018
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid
CID 22675023

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid?
The IUPAC name of 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid (CID 18378875) is 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid is COc1ccc(CNc2nc(CCCC(=O)O)nc3sc(Cl)cc23)cc1Cl.
What is the InChIKey of 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid?
The InChIKey is SRCRTSGCDCPTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S/c1-26-13-6-5-10(7-12(13)19)9-21-17-11-8-14(20)27-18(11)23-15(22-17)3-2-4-16(24)25/h5-8H,2-4,9H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid?
4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid has a molecular weight of 426.33 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 18378875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).