2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide

C25H27Cl2N5O5S — CID 175745547

IUPAC2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide
SMILESCOCCOc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)CCCCCNC(=O)c2cnc(Cl)nc2)s1
InChIInChI=1S/C25H27Cl2N5O5S/c1-36-11-12-37-19-7-6-17(26)13-18(19)31-24(35)20-8-9-22(38-20)32-21(33)5-3-2-4-10-28-23(34)16-14-29-25(27)30-15-16/h6-9,13-15H,2-5,10-12H2,1H3,(H,28,34)(H,31,35)(H,32,33)
InChIKeyIOCSAZOWJUNXAV-UHFFFAOYSA-N
MW580.49 g/mol
LogP5.05
Rot. Bonds14

About 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide

2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide (PubChem CID 175745547) has the molecular formula C25H27Cl2N5O5S and a molecular weight of 580.49 g/mol. Its IUPAC name is 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide
PubChem CID175745547
Molecular FormulaC25H27Cl2N5O5S
Molecular Weight580.49 g/mol
Exact Mass579.11
IUPAC Name2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide
SMILESCOCCOc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)CCCCCNC(=O)c2cnc(Cl)nc2)s1
InChIInChI=1S/C25H27Cl2N5O5S/c1-36-11-12-37-19-7-6-17(26)13-18(19)31-24(35)20-8-9-22(38-20)32-21(33)5-3-2-4-10-28-23(34)16-14-29-25(27)30-15-16/h6-9,13-15H,2-5,10-12H2,1H3,(H,28,34)(H,31,35)(H,32,33)
InChIKeyIOCSAZOWJUNXAV-UHFFFAOYSA-N
XLogP5.05
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.49
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 175745588
N-[4-(5-chloro-2-methoxyanilino)-4-oxobutyl]benzamide
CID 39753632
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-4-phenylbutanamide
CID 164852021
N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide
CID 154757997
4-N-(5-chloro-2-methoxyphenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 109045180
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3,4,5-trimethoxybenzamide
CID 2980127
2-(5-chloro-2-methoxyanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263675
4-[4-(2,4-dichlorophenoxy)butanoylamino]-N-(2-methoxyethyl)benzamide
CID 17218213
6-(5-chloro-2-propoxyanilino)-6-oxohexanoic acid
CID 60934091
N-(5-chloro-2-propoxyphenyl)-5-hydroxypentanamide
CID 79199775
N-(5-chloro-2-methoxyphenyl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78846561
5-acetamido-N-(5-chloro-2-methylphenyl)thiophene-2-carboxamide
CID 24606547

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide (CID 175745547) is 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide is COCCOc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)CCCCCNC(=O)c2cnc(Cl)nc2)s1.
What is the InChIKey of 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide?
The InChIKey is IOCSAZOWJUNXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O5S/c1-36-11-12-37-19-7-6-17(26)13-18(19)31-24(35)20-8-9-22(38-20)32-21(33)5-3-2-4-10-28-23(34)16-14-29-25(27)30-15-16/h6-9,13-15H,2-5,10-12H2,1H3,(H,28,34)(H,31,35)(H,32,33).
What are the key properties of 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide?
2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 5.05, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[[5-[[5-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]thiophen-2-yl]amino]-6-oxohexyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 175745547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).