N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide

C27H25N7O4S — CID 70156693

IUPACN-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCNc1ccc(NC(=O)c2ccc(C3=C4C(=O)c5c(NC(=O)NN6CCOCC6)cccc5C4N=N3)s2)cc1
InChIInChI=1S/C27H25N7O4S/c1-28-15-5-7-16(8-6-15)29-26(36)20-10-9-19(39-20)24-22-23(31-32-24)17-3-2-4-18(21(17)25(22)35)30-27(37)33-34-11-13-38-14-12-34/h2-10,23,28H,11-14H2,1H3,(H,29,36)(H2,30,33,37)
InChIKeyBTTURDBSABSJSL-UHFFFAOYSA-N
MW543.61 g/mol
LogP4.53
Rot. Bonds6

About N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide

N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 70156693) has the molecular formula C27H25N7O4S and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID70156693
Molecular FormulaC27H25N7O4S
Molecular Weight543.61 g/mol
Exact Mass543.17
IUPAC NameN-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCNc1ccc(NC(=O)c2ccc(C3=C4C(=O)c5c(NC(=O)NN6CCOCC6)cccc5C4N=N3)s2)cc1
InChIInChI=1S/C27H25N7O4S/c1-28-15-5-7-16(8-6-15)29-26(36)20-10-9-19(39-20)24-22-23(31-32-24)17-3-2-4-18(21(17)25(22)35)30-27(37)33-34-11-13-38-14-12-34/h2-10,23,28H,11-14H2,1H3,(H,29,36)(H2,30,33,37)
InChIKeyBTTURDBSABSJSL-UHFFFAOYSA-N
XLogP4.53
TPSA136.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide (CID 70156693) is N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide is CNc1ccc(NC(=O)c2ccc(C3=C4C(=O)c5c(NC(=O)NN6CCOCC6)cccc5C4N=N3)s2)cc1.
What is the InChIKey of N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is BTTURDBSABSJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4S/c1-28-15-5-7-16(8-6-15)29-26(36)20-10-9-19(39-20)24-22-23(31-32-24)17-3-2-4-18(21(17)25(22)35)30-27(37)33-34-11-13-38-14-12-34/h2-10,23,28H,11-14H2,1H3,(H,29,36)(H2,30,33,37).
What are the key properties of N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide?
N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 70156693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).