2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid

C18H20N4O4S — CID 68707360

IUPAC2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid
SMILESCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1C=CCC(N)C(=O)O
InChIInChI=1S/C18H20N4O4S/c1-9-7-11(6-5-10(9)3-2-4-13(19)17(24)25)14-8-12(15(20)23)16(27-14)22-18(21)26/h2-3,5-8,13H,4,19H2,1H3,(H2,20,23)(H,24,25)(H3,21,22,26)
InChIKeyNLJKMOCBWYBLTL-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.13
Rot. Bonds7

About 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid

2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid (PubChem CID 68707360) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid
PubChem CID68707360
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid
SMILESCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1C=CCC(N)C(=O)O
InChIInChI=1S/C18H20N4O4S/c1-9-7-11(6-5-10(9)3-2-4-13(19)17(24)25)14-8-12(15(20)23)16(27-14)22-18(21)26/h2-3,5-8,13H,4,19H2,1H3,(H2,20,23)(H,24,25)(H3,21,22,26)
InChIKeyNLJKMOCBWYBLTL-UHFFFAOYSA-N
XLogP2.13
TPSA161.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid?
The IUPAC name of 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid (CID 68707360) is 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid.
What is the SMILES notation for 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid?
The canonical SMILES for 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid is Cc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1C=CCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid?
The InChIKey is NLJKMOCBWYBLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-9-7-11(6-5-10(9)3-2-4-13(19)17(24)25)14-8-12(15(20)23)16(27-14)22-18(21)26/h2-3,5-8,13H,4,19H2,1H3,(H2,20,23)(H,24,25)(H3,21,22,26).
What are the key properties of 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid?
2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid has a molecular weight of 388.45 g/mol, XLogP of 2.13, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]pent-4-enoic acid is sourced from PubChem (CID 68707360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).