3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide

C30H34Cl3N7O4S — CID 152585385

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide
SMILESCN(CCN1CCCC1)C(=O)NCc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl
InChIInChI=1S/C30H34Cl3N7O4S/c1-38(8-9-39-6-2-3-7-39)30(43)35-16-19-18-45-27(25(19)33)29(42)37-26-22(28(41)36-24-5-4-20(31)17-34-24)14-21(32)15-23(26)40-10-12-44-13-11-40/h4-5,14-15,17-18H,2-3,6-13,16H2,1H3,(H,35,43)(H,37,42)(H,34,36,41)
InChIKeyYUIUJCWWNDQUJX-UHFFFAOYSA-N
MW695.07 g/mol
LogP5.68
Rot. Bonds10

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide (PubChem CID 152585385) has the molecular formula C30H34Cl3N7O4S and a molecular weight of 695.07 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide
PubChem CID152585385
Molecular FormulaC30H34Cl3N7O4S
Molecular Weight695.07 g/mol
Exact Mass693.15
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide
SMILESCN(CCN1CCCC1)C(=O)NCc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl
InChIInChI=1S/C30H34Cl3N7O4S/c1-38(8-9-39-6-2-3-7-39)30(43)35-16-19-18-45-27(25(19)33)29(42)37-26-22(28(41)36-24-5-4-20(31)17-34-24)14-21(32)15-23(26)40-10-12-44-13-11-40/h4-5,14-15,17-18H,2-3,6-13,16H2,1H3,(H,35,43)(H,37,42)(H,34,36,41)
InChIKeyYUIUJCWWNDQUJX-UHFFFAOYSA-N
XLogP5.68
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.07
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide (CID 152585385) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide is CN(CCN1CCCC1)C(=O)NCc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide?
The InChIKey is YUIUJCWWNDQUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N7O4S/c1-38(8-9-39-6-2-3-7-39)30(43)35-16-19-18-45-27(25(19)33)29(42)37-26-22(28(41)36-24-5-4-20(31)17-34-24)14-21(32)15-23(26)40-10-12-44-13-11-40/h4-5,14-15,17-18H,2-3,6-13,16H2,1H3,(H,35,43)(H,37,42)(H,34,36,41).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide has a molecular weight of 695.07 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 152585385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).