1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea

C21H16ClN5O5S2 — CID 20800014

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(=O)c(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(=O)[nH]c2c1
InChIInChI=1S/C21H16ClN5O5S2/c1-23-11-2-4-13-16(8-11)26-18(28)9-14(20(13)29)15-5-3-12(10-24-15)25-21(30)27-34(31,32)19-7-6-17(22)33-19/h2-10,23H,1H3,(H,26,28)(H2,25,27,30)
InChIKeyDPGOMXPRVKBIAW-UHFFFAOYSA-N
MW517.98 g/mol
LogP3.22
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea (PubChem CID 20800014) has the molecular formula C21H16ClN5O5S2 and a molecular weight of 517.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea
PubChem CID20800014
Molecular FormulaC21H16ClN5O5S2
Molecular Weight517.98 g/mol
Exact Mass517.03
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(=O)c(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(=O)[nH]c2c1
InChIInChI=1S/C21H16ClN5O5S2/c1-23-11-2-4-13-16(8-11)26-18(28)9-14(20(13)29)15-5-3-12(10-24-15)25-21(30)27-34(31,32)19-7-6-17(22)33-19/h2-10,23H,1H3,(H,26,28)(H2,25,27,30)
InChIKeyDPGOMXPRVKBIAW-UHFFFAOYSA-N
XLogP3.22
TPSA150.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.98
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea (CID 20800014) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea is CNc1ccc2c(=O)c(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(=O)[nH]c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea?
The InChIKey is DPGOMXPRVKBIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O5S2/c1-23-11-2-4-13-16(8-11)26-18(28)9-14(20(13)29)15-5-3-12(10-24-15)25-21(30)27-34(31,32)19-7-6-17(22)33-19/h2-10,23H,1H3,(H,26,28)(H2,25,27,30).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea has a molecular weight of 517.98 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20800014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).